# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 09:34:44 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 4-(aminomethyl)-1-methyl-1H-pyrrole-2-carboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(CN)cc1C(N)=N
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 01O  01O  4-(aminomethyl)-1-methyl-1H-pyrrole-2-carboximidamide  ligand  23  11  .  2021-07-27  2021-07-27  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_01O
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 01O  N     N  N     0  -0.644  -2.4977   1.8029   0.6593
 01O  C     C  C     0   0.309  -2.0985   0.7537   0.0443
 01O  N1    N  NH2   0  -0.801  -2.9582   0.0606  -0.7603
 01O  C1    C  CR5   0   0.250  -0.7302   0.2231   0.1469
 01O  N2    N  NR5   0  -0.461  -0.3812  -1.1027   0.1475
 01O  C2    C  CH3   0  -0.524  -1.2666  -2.2508   0.1522
 01O  C3    C  CR15  0  -0.081   0.9690  -1.2009   0.2489
 01O  C4    C  CR15  0  -0.416   0.4323   0.9607   0.2471
 01O  C5    C  CR5   0   0.027   1.5168   0.0611   0.3084
 01O  C6    C  CH2   0  -0.379   2.9708   0.4052   0.3659
 01O  N3    N  NH2   0  -0.790   3.6070   0.2385  -0.9386
 01O  H     H  H     0   0.329  -1.7822   2.1286   1.2985
 01O  H11A  H  HNH2  0   0.384  -3.8462   0.5070  -0.9299
 01O  H12   H  HNH2  0   0.389  -2.5805  -0.4045  -1.5694
 01O  H21   H  HCH3  0   0.250  -1.6462  -2.4726  -0.8436
 01O  H22   H  HCH3  0   0.261  -0.7096  -3.1135   0.5072
 01O  H23   H  HCH3  0   0.260  -2.1079  -2.0860   0.8199
 01O  H3    H  HCR5  0   0.276   1.4478  -2.1671   0.2916
 01O  H4    H  HCR5  0   0.252   0.4934   2.0393   0.2498
 01O  H61   H  HCH2  0   0.205   3.0732   1.4192   0.7751
 01O  H62   H  HCH2  0   0.226   3.4785  -0.2579   1.0706
 01O  HN3   H  HNH2  0   0.336   3.1977   0.8963  -1.5911
 01O  H2    H  HNH2  0   0.344   4.5830   0.4997  -0.8645

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 01O  N   C     double    1.280  0.020  1.280
 01O  N   H     single    0.860  0.020  1.020
 01O  C   N1    single    1.366  0.020  1.366
 01O  C   C1    single    1.471  0.020  1.471
 01O  N1  H11A  single    0.890  0.020  1.040
 01O  N1  H12   single    0.890  0.020  1.040
 01O  C1  N2    aromatic  1.371  0.020  1.371
 01O  C1  C4    aromatic  1.380  0.020  1.380
 01O  N2  C2    single    1.450  0.020  1.450
 01O  N2  C3    aromatic  1.358  0.020  1.358
 01O  C2  H21   single    0.970  0.020  1.090
 01O  C2  H22   single    0.970  0.020  1.090
 01O  C2  H23   single    0.970  0.020  1.090
 01O  C3  C5    aromatic  1.377  0.020  1.377
 01O  C3  H3    single    0.930  0.020  1.080
 01O  C4  C5    aromatic  1.410  0.020  1.410
 01O  C4  H4    single    0.930  0.020  1.080
 01O  C5  C6    single    1.495  0.020  1.495
 01O  C6  N3    single    1.461  0.020  1.461
 01O  C6  H61   single    0.970  0.020  1.090
 01O  C6  H62   single    0.970  0.020  1.090
 01O  N3  HN3   single    0.890  0.020  1.040
 01O  N3  H2    single    0.890  0.020  1.040

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 01O  H     N   C     110.27  3.000
 01O  C1    C   N1    116.31  3.000
 01O  C1    C   N     123.52  3.000
 01O  N1    C   N     120.17  3.000
 01O  H12   N1  H11A  113.56  3.000
 01O  H12   N1  C     118.14  3.000
 01O  H11A  N1  C     115.38  3.000
 01O  C4    C1  N2    107.60  3.000
 01O  C4    C1  C     126.55  3.000
 01O  N2    C1  C     125.85  3.000
 01O  C3    N2  C2    123.36  3.000
 01O  C3    N2  C1    108.86  3.000
 01O  C2    N2  C1    127.61  3.000
 01O  H23   C2  H22   108.45  3.000
 01O  H23   C2  H21   108.84  3.000
 01O  H22   C2  H21   108.41  3.000
 01O  H23   C2  N2    110.78  3.000
 01O  H22   C2  N2    108.47  3.000
 01O  H21   C2  N2    111.81  3.000
 01O  H3    C3  C5    129.96  3.000
 01O  H3    C3  N2    120.60  3.000
 01O  C5    C3  N2    109.43  3.000
 01O  H4    C4  C5    126.38  3.000
 01O  H4    C4  C1    125.55  3.000
 01O  C5    C4  C1    108.05  3.000
 01O  C6    C5  C4    127.06  3.000
 01O  C6    C5  C3    126.83  3.000
 01O  C4    C5  C3    106.07  3.000
 01O  H62   C6  H61   106.06  3.000
 01O  H62   C6  N3    107.72  3.000
 01O  H61   C6  N3    113.42  3.000
 01O  H62   C6  C5    109.69  3.000
 01O  H61   C6  C5    108.51  3.000
 01O  N3    C6  C5    111.28  3.000
 01O  H2    N3  HN3   105.60  3.000
 01O  H2    N3  C6    108.96  3.000
 01O  HN3   N3  C6    108.98  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 01O  CONST_01  C5    C3  N2  C1    0.00   0.0  0
 01O  CONST_02  C3    C5  C4  C1    0.00   0.0  0
 01O  CONST_03  C5    C4  C1  N2    0.00   0.0  0
 01O  CONST_04  C4    C5  C3  N2    0.00   0.0  0
 01O  CONST_05  C4    C1  N2  C3    0.00   0.0  0
 01O  CONST_06  C3    N2  C1  C   180.00   0.0  0
 01O  CONST_07  C5    C4  C1  C   180.00   0.0  0
 01O  CONST_08  C6    C5  C4  C1  180.00   0.0  0
 01O  CONST_09  C6    C5  C3  N2  180.00   0.0  0
 01O  CONST_10  C4    C1  N2  C2  180.00   0.0  0
 01O  CONST_11  C5    C3  N2  C2  180.00   0.0  0
 01O  CONST_12  H3    C3  N2  C1  180.00   0.0  0
 01O  CONST_13  H4    C4  C1  N2  180.00   0.0  0
 01O  CONST_14  H     N   C   C1    0.00   0.0  0
 01O  CONST_15  H11A  N1  C   C1  180.00   0.0  0
 01O  Var_01    N2    C1  C   N   144.25  30.0  2
 01O  Var_02    N3    C6  C5  C3   75.44  30.0  2
 01O  Var_03    H21   C2  N2  C1   80.71  30.0  2
 01O  Var_04    HN3   N3  C6  C5   64.01  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 01O  plan-1  C     0.020
 01O  plan-1  C1    0.020
 01O  plan-1  N2    0.020
 01O  plan-1  C2    0.020
 01O  plan-1  C3    0.020
 01O  plan-1  C4    0.020
 01O  plan-1  C5    0.020
 01O  plan-1  C6    0.020
 01O  plan-1  H3    0.020
 01O  plan-1  H4    0.020
 01O  plan-2  N     0.020
 01O  plan-2  C     0.020
 01O  plan-2  N1    0.020
 01O  plan-2  C1    0.020
 01O  plan-2  H     0.020
 01O  plan-2  H11A  0.020
 01O  plan-2  H12   0.020

